Computational Prediction of Kinetic Rate Constants

Award Information
Agency:
Department of Defense
Branch
Air Force
Amount:
$250,000.00
Award Year:
2007
Program:
STTR
Phase:
Phase II
Contract:
FA9550-07-C-0033
Agency Tracking Number:
F054-010-0256
Solicitation Year:
2005
Solicitation Topic Code:
AF05-T010
Solicitation Number:
n/a
Small Business Information
ACES QC, LC
1421 NW 47th Terrace, Gainesville, FL, 32605
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
166873369
Principal Investigator:
Rodney J Bartlett
Graduate Research Professor
(352) 392-6974
bartlett@qtp.ufl.edu
Business Contact:
Mark Ponton
Senior Scientist
(352) 334-7280
ponton@qtp.ufl.edu
Research Institution:
UNIV. OF FLORIDA
Rodney J Bartlett
PO Box 118435
Gainesville, FL, 32611
(352) 392-6974
Nonprofit college or university
Abstract
This STTR phase II proposal addresses AFOSR's task to: "Develop seamless, easy to use, efficient code to calculate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori." This is a long-unsolved problem, fundamental to chemistry, where quantum chemical methods must be extremely accurate to yield reliable rate constants. Yet unlike molecular structure and spectra, where computational chemistry has had an enormous impact; there is no similar, systematized and calibrated user friendly software available to reliably describe the kinetics aspect of chemistry. To address this problem, we bring together the small business, ACES QC, which has had notable successes in determining gas phase rate constants for several atom systems, using coupled-cluster and the ACES program system; with components of the University of Florida's Quantum Theory Project; and HyperCube, whose widely used HyperChem program offers the tools and ease of use to begin to systematize the computational chemistry kinetics problem to complement that for structure and spectra; and the guidance of the prominent atmospheric kinetics group at the University of Michigan.

* information listed above is at the time of submission.

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